Abstract

First-principles calculation and anharmonic dynamical theory were applied in sequence to construct and exploit the double-well asymmetric potential used to model a large excess heat capacity observed in yttria-stabilized zirconia in comparison with the additive rule value. We introduce the vacancy-block model which, in combination with a detailed calculation, provides a key insight on how the excess heat capacity decays gradually with the Y2O3 doping when the number of blocks falls to its zero value at 33 mol% Y2O3.